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Chemical ID: 7160965

CSc1ccc(cc1)C[NH+]2CCC(CC2)[NH+]3CC[NH+](CC3)Cc4ccccc4

Chemical ID:

7160965

Name [?]:

1-benzyl-4-[1-[(4-methylsulfanylphenyl)methyl]-3,4,5,6-tetrahydro-2H-pyridin-4-yl]-2,3,5,6-tetrahydropyrazine

SMILES [?]:

CSc1ccc(cc1)C[NH+]2CCC(CC2)[NH+]3CC[NH+](CC3)Cc4ccccc4

InChi [?]:

InChI=1/C24H33N3S/c1-28-24-9-7-22(8-10-24)20-25-13-11-23(12-14-25)27-17-15-26(16-18-27)19-21-5-3-2-4-6-21/h2-10,23H,11-20H2,1H3/p+3

InChi Info:

AuxInfo=1/1/N:1,26,25,27,24,28,5,7,4,8,12,14,11,15,18,20,17,21,22,9,23,6,13,3,10,19,16,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:28nCSCCCCCCCN+CCCCCN+CCN+CCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s10s14;s13;s16;s17;s18;s19;s16s20;s19;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₆N₃S+3
All Atoms:	64
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	-175.157
Area:	643.841
Solvation:	-191.253
Coulombic:	201.181

Bond Count [?]

All:	31
Single:	25
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	398.629
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	4.26
LogP (Chemaxon):	4.14

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value